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104 works

Work: Comprehensive first-principles investigation of electronic, optical, thermoelectric, and mechanical properties of Cs₂ZAuF₆ (Z = In, Tl) double perovskites for sustainable energy conversion

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  5. A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X = F, Cl) perovskites

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  10. New tolerance factor to predict the stability of perovskite oxides and halides

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  11. First principles exploration of structural stability, optoelectronic and thermoelectric properties of BaXO3 (X = Hf, Ti, V) for solar cell applications

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  12. Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

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  13. Theoretical predictions of structure and related properties of intermetallics

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  14. Computational Prediction of Structural, Optoelectronic, Thermodynamic, and Thermoelectric Response of the Cubic Perovskite RbTmCl<sub>3</sub> via DFT‐mBJ + SOC Studies

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  15. A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

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  18. Untitled

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  19. Probing the opto-electronic, thermoelectric, thermodynamic and elastic responses of lead-free double perovskite Li2ATlCl6 (A = Na and K) for potential photovoltaic and high- energy applications: A DFT study

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  20. Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy Applications

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  21. Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba<sub>2</sub>InTaO<sub>6</sub>

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  22. A DFT investigation of mechanical, optical and thermoelectric properties of double perovskites K2AgAsX6 (X = Cl, Br) halides

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  23. High spin polarization and half-metallic ferromagnetism in novel Half–Heusler FeCrX (X = S, Se and Te) alloys using first-principles calculations

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  24. Role of Anion Variation in Physical Properties of Novel Vacancy Ordered Ga2PtX6 (X = Br and I) for Solar Cell and Thermoelectric Applications

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  25. Cs<sub>2</sub>NaGaBr<sub>6</sub>: a new lead-free and direct band gap halide double perovskite

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